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	hartrees
Energy at 0K	-261.819203
Energy at 298.15K
HF Energy	-260.652845
Nuclear repulsion energy	164.287434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3335	3192	1.79	99.39	0.08	0.15
2	A₁	1436	1374	26.16	6.30	0.75	0.86
3	A₁	1303	1248	0.78	22.69	0.04	0.08
4	A₁	1092	1045	0.30	6.66	0.27	0.42
5	A₁	1056	1011	17.62	8.29	0.14	0.25
6	A₁	926	886	11.16	4.23	0.11	0.19
7	A₂	919	879	0.00	0.02	0.75	0.86
8	A₂	663	635	0.00	0.29	0.75	0.86
9	B₁	863	826	40.35	0.00	0.75	0.86
10	B₁	677	648	2.05	0.11	0.75	0.86
11	B₂	3320	3178	1.70	48.73	0.75	0.86
12	B₂	1513	1448	0.21	0.68	0.75	0.86
13	B₂	1193	1142	5.48	0.02	0.75	0.86
14	B₂	976	934	14.99	1.58	0.75	0.86
15	B₂	953	912	1.91	1.74	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.118
N2	1.124	0.362
N3	-1.124	0.362
C4	0.697	-0.885
C5	-0.697	-0.885
H6	1.399	-1.695
H7	-1.399	-1.695

	O1	N2	N3	C4	C5	H6	H7
O1		1.3542	1.3542	2.1203	2.1203	3.1410	3.1410
N2	1.3542		2.2474	1.3175	2.2069	2.0750	3.2545
N3	1.3542	2.2474		2.2069	1.3175	3.2545	2.0750
C4	2.1203	1.3175	2.2069		1.3948	1.0714	2.2471
C5	2.1203	2.2069	1.3175	1.3948		2.2471	1.0714
H6	3.1410	2.0750	3.2545	1.0714	2.2471		2.7972
H7	3.1410	3.2545	2.0750	2.2471	1.0714	2.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.045	O1	N3	C5	105.045
N2	O1	N3	112.152	N2	C4	C5	108.879
N2	C4	H6	120.240	N3	C5	C4	108.879
N3	C5	H7	120.240	C4	C5	H7	130.881
C5	C4	H6	130.881

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: MP2=FULL/cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: MP2=FULL/cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)